ChemSpider 2D Image | 3-({[(6R,7S)-7-Methoxy-5,5-dioxido-8-oxo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-1,2-dihydro-1,2,4-triazine-5,6-dione | C17H21N5O7S2

3-({[(6R,7S)-7-Methoxy-5,5-dioxido-8-oxo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-1,2-dihydro-1,2,4-triazine-5,6-dione

  • Molecular FormulaC17H21N5O7S2
  • Average mass471.508 Da
  • Monoisotopic mass471.088226 Da
  • ChemSpider ID114267

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,4-Triazine-5,6-dione, 1,2-dihydro-3-[[[(6R,7S)-7-methoxy-5,5-dioxido-8-oxo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]thio]-2-methyl- [ACD/Index Name]
3-({[(6R,7S)-7-Methoxy-5,5-dioxido-8-oxo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-1,2-dihydro-1,2,4-triazin-5,6-dion [German] [ACD/IUPAC Name]
3-({[(6R,7S)-7-Methoxy-5,5-dioxido-8-oxo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-1,2-dihydro-1,2,4-triazine-5,6-dione [ACD/IUPAC Name]
3-({[(6R,7S)-7-methoxy-5,5-dioxido-8-oxo-2-(pyrrolidin-1-ylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-1,2-dihydro-1,2,4-triazine-5,6-dione
3-({[(6R,7S)-7-Méthoxy-8-oxo-5,5-dioxydo-2-(1-pyrrolidinylcarbonyl)-5-thia-1-azabicyclo[4.2.0]oct-2-én-3-yl]méthyl}sulfanyl)-2-méthyl-1,2-dihydro-1,2,4-triazine-5,6-dione [French] [ACD/IUPAC Name]
119742-06-2 [RN]
3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]triazin-3-ylsulfanylmethyl)-7-methoxy-5,5-dioxo-2-(pyrrolidine-1-carbonyl)-5λ*6*-thia-1-aza-bicyclo[4.2.0]oct-2-en-8-one
3-[[(6R,7S)-7-methoxy-5,5,8-trioxo-2-(pyrrolidine-1-carbonyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
7-Methoxy-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-5-thia-1-aza-6-bicyclo(4.2.0)oct-2-ene-2-pyrrolidenecarboxamide-5-dioxide
L 659,286
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L 659286 [DBID]
L-659286 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.785
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.54
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 179 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 82.4±7.0 dyne/cm
Molar Volume: 262.5±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-019  (Modified Grain method)
    Subcooled liquid VP: 3.13E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4281
       log Kow used: -2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Sulfones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.23  (KowWin est)
  Log Kaw used:  -24.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5960
   Biowin2 (Non-Linear Model)     :   0.1501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0401  (months      )
   Biowin4 (Primary Survey Model) :   3.5686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6351
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2112
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.17E-013 Pa (3.13E-015 mm Hg)
  Log Koa (Koawin est  ): 22.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E+006 
       Octanol/air (Koa) model:  4.49E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6082 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  386.9
      Log Koc:  2.588 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.615E+023  hours   (6.731E+021 days)
    Half-Life from Model Lake : 1.762E+024  hours   (7.343E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.5e-011        1.19         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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